< Back to small molecule database

BDBM50346918

E3L053364
Internal ID: BDB053364
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053364/BDB053364.sdf
Basic Properties
Compound ID
E3L053364
Internal ID
BDB053364
Molecular formula
C21H18ClF2N3O4
Molecular weight
449.841000
Exact mass
449.095390
XLogP
2.7736
TPSA
93.4500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
XIPYKUQAZQIESI-UHFFFAOYSA-N
SMILES
Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O
Aliases
BDBM50346918 (preferred) 3-{5-Chloro-4-[(2,4-Difluorobenzyl)oxy]-6-Oxopyrimidin-1(6h)-Yl}-N-(2-Hydroxyethyl)-4-Methylbenzamide (source_name) BDBM50346918 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50346918 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50346918 Open - 10.1016/j.bmcl.2011.05.006 PMID: 21620699
PubChem CID11683817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053364/BDB053364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053364/BDB053364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053364/BDB053364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053364/BDB053364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053364/BDB053364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50346918 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2011.05.006
PMID: 21620699 		1